1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene

C15H12Br3ClO2 — CID 105057418

IUPAC1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)c2cccc(Br)c2Cl)c(OC)cc1Br
InChIInChI=1S/C15H12Br3ClO2/c1-20-12-7-11(17)13(21-2)6-9(12)14(18)8-4-3-5-10(16)15(8)19/h3-7,14H,1-2H3
InChIKeyPHBZFVMFGQTWKD-UHFFFAOYSA-N
MW499.42 g/mol
LogP6.37
Rot. Bonds4

About 1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene

1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene (PubChem CID 105057418) has the molecular formula C15H12Br3ClO2 and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene
PubChem CID105057418
Molecular FormulaC15H12Br3ClO2
Molecular Weight499.42 g/mol
Exact Mass495.81
IUPAC Name1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)c2cccc(Br)c2Cl)c(OC)cc1Br
InChIInChI=1S/C15H12Br3ClO2/c1-20-12-7-11(17)13(21-2)6-9(12)14(18)8-4-3-5-10(16)15(8)19/h3-7,14H,1-2H3
InChIKeyPHBZFVMFGQTWKD-UHFFFAOYSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[bromo-(2-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057367
1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057382
1-bromo-4-[bromo-(2-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057401
1-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057458
1-[bromo-(2-bromophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63445141
1-bromo-5-[bromo-(2,3-dichlorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396411
(4-bromo-2,5-dimethoxyphenyl)-(2,3-dichlorophenyl)methanol
CID 105057027
1-[bromo-(3-bromo-2-chlorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113403111
1-bromo-4-[bromo-(3,5-dichlorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057429
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461531
1-bromo-4-[bromo-(3-bromo-4-chlorophenyl)methyl]-2,5-dimethoxybenzene
CID 107992248
1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057398

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene (CID 105057418) is 1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene is COc1cc(C(Br)c2cccc(Br)c2Cl)c(OC)cc1Br.
What is the InChIKey of 1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene?
The InChIKey is PHBZFVMFGQTWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br3ClO2/c1-20-12-7-11(17)13(21-2)6-9(12)14(18)8-4-3-5-10(16)15(8)19/h3-7,14H,1-2H3.
What are the key properties of 1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene?
1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene has a molecular weight of 499.42 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene is sourced from PubChem (CID 105057418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).